1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 698428
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H20N6O2/c1-12-10-13(2)24-17(20-12)21-15(22-24)16(25)23-8-5-18(26,6-9-23)14-4-3-7-19-11-14/h3-4,7,10-11,26H,5-6,8-9H2,1-2H3
• InChIKey: QGNACYWWXBQCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.785525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27820268
• LogD (pH = 7.4): 0.33235243
• Log P: 0.33309934
• 摩尔折射率: 107.9484 cm^3
• 极化性: 35.727234 Å^3
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.65
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 2